2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid

C31H30N2O6 — CID 59935918

IUPAC2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCc1ccc(CONc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(COO)c1
InChIInChI=1S/C31H30N2O6/c1-20-3-9-24(25(15-20)19-39-37)18-38-33-27-12-7-23(8-13-27)17-22-5-10-26(11-6-22)32-30(34)28-14-4-21(2)16-29(28)31(35)36/h3-16,33,37H,17-19H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyMQXNEIRGVWZBFW-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.38
Rot. Bonds11

About 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid

2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid (PubChem CID 59935918) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
PubChem CID59935918
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCc1ccc(CONc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(COO)c1
InChIInChI=1S/C31H30N2O6/c1-20-3-9-24(25(15-20)19-39-37)18-38-33-27-12-7-23(8-13-27)17-22-5-10-26(11-6-22)32-30(34)28-14-4-21(2)16-29(28)31(35)36/h3-16,33,37H,17-19H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyMQXNEIRGVWZBFW-UHFFFAOYSA-N
XLogP6.38
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 20733287
2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59936014
formaldehyde;2-[[4-[[4-[2-(hydroperoxymethyl)-5-methylanilino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 159699815
2-[[4-[4-[[2-(hydroperoxymethyl)-4-hydroxyphenyl]methoxyamino]phenoxy]phenyl]carbamoyl]-5-hydroxybenzoic acid
CID 59936011
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
CID 20733185
2-[[4-[[4-[2-(hydroperoxymethyl)-5-hydroxyanilino]phenyl]methyl]phenyl]carbamoyl]-4-hydroxybenzoic acid
CID 59936194
2-[[4-[[3-ethyl-4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]-2-methylphenyl]carbamoyl]-4-methylbenzoic acid
CID 59936103
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid (CID 59935918) is 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid is Cc1ccc(CONc2ccc(Cc3ccc(NC(=O)c4ccc(C)cc4C(=O)O)cc3)cc2)c(COO)c1.
What is the InChIKey of 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
The InChIKey is MQXNEIRGVWZBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-3-9-24(25(15-20)19-39-37)18-38-33-27-12-7-23(8-13-27)17-22-5-10-26(11-6-22)32-30(34)28-14-4-21(2)16-29(28)31(35)36/h3-16,33,37H,17-19H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid?
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 526.59 g/mol, XLogP of 6.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 59935918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).